Molecule

ID:53018

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₂O₂
Molecular Mass
251.0249064
Exact Mass
249.94409784
Charge
0
InChI
InChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3
InChIKey
JBXJLZRTTCGLNR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(F)cc(cc1F)Br
Isomeric Smiles
c1(cc(cc(c1C(=O)OC)F)Br)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0308793
LogD (pH = 7.4)
3.0308793
Log P
3.0308793
Molar Refractivity
46.1389
Polarizability
17.411066
Polar Surface Area
26.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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